[3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate

C96H132O12 — CID 170246362

About [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate

[3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate (PubChem CID 170246362) has the molecular formula C96H132O12 and a molecular weight of 1478.10 g/mol. Its IUPAC name is [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate.

Molecular Properties

• Compound Name: [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
• PubChem CID: 170246362
• Molecular Formula: C96H132O12
• Molecular Weight: 1478.10 g/mol
• Exact Mass: 1476.97
• IUPAC Name: [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
• SMILES: Cc1c(COC(=O)CCc2cc(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)c(C)c(COC(=O)CCc2cc(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)c(C)c1COC(=O)CCc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C96H132O12/c1-55-70(52-106-79(97)34-31-58-37-61(82(100)73(40-58)91(13,14)15)43-64-46-67(88(4,5)6)49-76(85(64)103)94(22,23)24)56(2)72(54-108-81(99)36-33-60-39-63(84(102)75(42-60)93(19,20)21)45-66-48-69(90(10,11)12)51-78(87(66)105)96(28,29)30)57(3)71(55)53-107-80(98)35-32-59-38-62(83(101)74(41-59)92(16,17)18)44-65-47-68(89(7,8)9)50-77(86(65)104)95(25,26)27/h37-42,46-51,100-105H,31-36,43-45,52-54H2,1-30H3
• InChIKey: NLXZXVUMRRSVFP-UHFFFAOYSA-N
• XLogP: 22.32
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1478.10
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

The IUPAC name of [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate (CID 170246362) is [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate.

What is the SMILES notation for [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

The canonical SMILES for [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate is Cc1c(COC(=O)CCc2cc(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)c(C)c(COC(=O)CCc2cc(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)c(C)c1COC(=O)CCc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

The InChIKey is NLXZXVUMRRSVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H132O12/c1-55-70(52-106-79(97)34-31-58-37-61(82(100)73(40-58)91(13,14)15)43-64-46-67(88(4,5)6)49-76(85(64)103)94(22,23)24)56(2)72(54-108-81(99)36-33-60-39-63(84(102)75(42-60)93(19,20)21)45-66-48-69(90(10,11)12)51-78(87(66)105)96(28,29)30)57(3)71(55)53-107-80(98)35-32-59-38-62(83(101)74(41-59)92(16,17)18)44-65-47-68(89(7,8)9)50-77(86(65)104)95(25,26)27/h37-42,46-51,100-105H,31-36,43-45,52-54H2,1-30H3.

What are the key properties of [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate?

[3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate has a molecular weight of 1478.10 g/mol, XLogP of 22.32, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 170246362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).